REMARK Name = BDB052191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.306 1.524 0.296 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.967 1.694 0.688 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.051 2.314 -0.168 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -1.477 2.788 -1.408 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.799 2.613 -1.815 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.708 1.978 -0.970 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.300 0.862 1.223 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -5.619 -1.027 0.251 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -4.496 -0.548 0.902 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -5.863 -2.233 0.217 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -6.407 -0.025 -0.293 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -11.064 -1.722 -3.073 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -9.831 -1.259 -2.355 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -9.933 -0.660 -1.090 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -8.787 -0.259 -0.402 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -7.538 -0.482 -0.976 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -7.412 -1.068 -2.235 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -8.562 -1.469 -2.916 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -3.559 -1.521 1.457 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -4.044 -2.017 2.811 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -3.518 -1.710 3.872 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.141 -2.806 2.741 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -5.478 -2.929 1.820 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 0.265 2.544 0.123 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 0.886 1.583 0.986 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 2.368 1.732 0.971 0.00 0.00 +0.120 A ATOM 27 C LIG 1 3.134 2.862 1.164 0.00 0.00 +0.129 A ATOM 28 C LIG 1 2.846 4.281 1.433 0.00 0.00 +0.088 C ATOM 29 O LIG 1 4.449 2.503 1.065 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 4.417 1.157 0.816 0.00 0.00 +0.228 A ATOM 31 N LIG 1 3.198 0.653 0.746 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 5.703 0.487 0.638 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.918 1.132 0.898 0.00 0.00 +0.014 A ATOM 34 C LIG 1 8.138 0.469 0.707 0.00 0.00 +0.009 A ATOM 35 C LIG 1 8.176 -0.854 0.243 0.00 0.00 -0.018 A ATOM 36 C LIG 1 6.957 -1.499 -0.014 0.00 0.00 +0.009 A ATOM 37 C LIG 1 5.738 -0.838 0.184 0.00 0.00 +0.014 A BRANCH 35 38 ATOM 38 C LIG 1 9.456 -1.546 0.027 0.00 0.00 -0.018 A ATOM 39 C LIG 1 9.795 -2.058 -1.236 0.00 0.00 +0.008 A ATOM 40 C LIG 1 11.011 -2.712 -1.445 0.00 0.00 +0.001 A ATOM 41 C LIG 1 11.907 -2.873 -0.390 0.00 0.00 +0.000 A ATOM 42 C LIG 1 11.588 -2.374 0.873 0.00 0.00 +0.001 A ATOM 43 C LIG 1 10.374 -1.714 1.078 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12